(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine

C14H19N3 — CID 143058011

IUPAC(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine
SMILESC=C/C=C\C=C(/C)N.[H]/N=C1\C=CC(C)=C\C1=N/[H]
InChIInChI=1S/C7H8N2.C7H11N/c1-5-2-3-6(8)7(9)4-5;1-3-4-5-6-7(2)8/h2-4,8-9H,1H3;3-6H,1,8H2,2H3/b8-6+,9-7+;5-4-,7-6+
InChIKeyOPQLWOJRYDOPGT-UMVBHLFESA-N
MW229.33 g/mol
LogP3.13
Rot. Bonds2

About (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine

(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 143058011) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID143058011
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine
SMILESC=C/C=C\C=C(/C)N.[H]/N=C1\C=CC(C)=C\C1=N/[H]
InChIInChI=1S/C7H8N2.C7H11N/c1-5-2-3-6(8)7(9)4-5;1-3-4-5-6-7(2)8/h2-4,8-9H,1H3;3-6H,1,8H2,2H3/b8-6+,9-7+;5-4-,7-6+
InChIKeyOPQLWOJRYDOPGT-UMVBHLFESA-N
XLogP3.13
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine (CID 143058011) is (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine is C=C/C=C\C=C(/C)N.[H]/N=C1\C=CC(C)=C\C1=N/[H].
What is the InChIKey of (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is OPQLWOJRYDOPGT-UMVBHLFESA-N. The full InChI is InChI=1S/C7H8N2.C7H11N/c1-5-2-3-6(8)7(9)4-5;1-3-4-5-6-7(2)8/h2-4,8-9H,1H3;3-6H,1,8H2,2H3/b8-6+,9-7+;5-4-,7-6+.
What are the key properties of (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine?
(2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 229.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-hepta-2,4,6-trien-2-amine;4-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 143058011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).